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beta-Bromostyrene

beta-Bromostyrene structure

CAS No:
103-64-0
Formula:
C8H7Br
Chemical Name:
beta-Bromostyrene
Synonyms:
(2-bromoethenyl)-benzen;[(E)-2-Bromoethenyl]benzene;1-Bromo-2-phenylethene;Styryl bromide;styrylbromide;2-(BROMOVINYL)BENZENE;OMEGA-BROMOSTYRENE;B-BROMOSTYRENE
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

Description

CLEAR YELLOWISH TO BROWN LIQUID

β-Bromostyrene is an α,β-unsaturated aromatic halide. It can be synthesized by catalytic Hunsdiecker reaction (CHR) of cinnamic acid. It is commonly utilized as a precursor for preparing substituted alkenes, corresponding acetylenes and also in the total synthesis of natural compounds and antibiotics.

beta-Bromostyrene Basic Attributes

Molecular Weight：

183.05

Exact Mass：

183.05

BRN：

2038495

EC Number：

203-131-3

TSCA：

TSCA listed

DSSTox ID：

DTXSID8061680

Color/Form：

very deep green-yellow

HScode：

29039990

Characteristics

PSA：

XLogP3：

2.9

Appearance：

very deep green-yellow Liquid

Density：

1.427 g/mL at 25 °C(lit.)

Melting Point：

7 °C(lit.)

Boiling Point：

219-221 °C(lit.)

Flash Point：

215 °F

Refractive Index：

n20/D1.608

Water Solubility：

56.624mg/L at 25℃

Storage Conditions：

2-8°C

Vapor Pressure：

16.4Pa at 25℃

Toxicity：

Oral-Rat LD50: 1250 mg/kg

Flammability characteristics：

Not classified

Odor：

at 1.00 % in dipropylene glycol. strong leafy green hyacinth

Henrys Law Constant：

1.8×10-2mol/(m3Pa) at 25℃, HSDB (2015)

Critical Temperature & Pressure：

2-8°C

Safety Information

wgk germany：

hazard class code：

safety instructions：

23-24/25-36/37

RTECS Number：

WL3850000

Marks：

Storage features：

Completely packed, lightly placed; storeroom ventilated, away from open flames, high temperature, and stored separately from oxidants

Precautionary statement(s)：

P210, P264, P270, P280, P301+P312, P330, P370+P378, P403+P235, P501

Hazard Statements：

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

beta-bromostyrene

beta-Bromostyrene Use and Manufacturing

Methods of Manufacturing

Derived from the bromination of cinnamic acid. Bromine is added to cinnamic acid to form dibromocinnamic acid, sodium carbonate is added and steam distilled, and CO2 and HBr are removed at the same time to produce brominated threonylene. The yield is about 80%.

Uses

Perfumery.

Beta-Bromostyrene, cis + trans is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

β-Bromostyrene was used in the one-pot method for the preparation of cinnamonitriles. It was also used in the preparation of pure ethylZ- andE-α,α-difluoro-4-phenyl-3-butenoate and 1,3-diphenyl-1-butene. It may be used in the synthesis of β-tert-butylstyrene via cross coupling reaction withtert-butylmagnesium chloride in the presence of dichloro[1,1′-bis(diphenylphosphino)ferrocene]nickel(II) catalyst. It may also be used to prepare γ-but-2-enolactone by reacting with nickel carbonyl in the presence of alkynes.

Manufacturing Info：

Benzene, bromoethenyl-: ACTIVE

Computed Properties

Molecular Weight:183.04
XLogP3:2.9
Rotatable Bond Count:1
Exact Mass:181.97311
Monoisotopic Mass:181.97311
Heavy Atom Count:9
Complexity:90.7
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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